(2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide

C21H42N4O4 — CID 11154219

IUPAC(2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide
SMILESCCCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCC)CN(O)C=O
InChIInChI=1S/C21H42N4O4/c1-3-5-7-11-15-23-21(28)19(13-9-10-14-22)24-20(27)18(12-8-6-4-2)16-25(29)17-26/h17-19,29H,3-16,22H2,1-2H3,(H,23,28)(H,24,27)/t18-,19+/m1/s1
InChIKeyPGPCNXNVLLYCGR-MOPGFXCFSA-N
MW414.59 g/mol
LogP2.34
Rot. Bonds19

About (2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide

(2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide (PubChem CID 11154219) has the molecular formula C21H42N4O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is (2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide
PubChem CID11154219
Molecular FormulaC21H42N4O4
Molecular Weight414.59 g/mol
Exact Mass414.32
IUPAC Name(2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide
SMILESCCCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCC)CN(O)C=O
InChIInChI=1S/C21H42N4O4/c1-3-5-7-11-15-23-21(28)19(13-9-10-14-22)24-20(27)18(12-8-6-4-2)16-25(29)17-26/h17-19,29H,3-16,22H2,1-2H3,(H,23,28)(H,24,27)/t18-,19+/m1/s1
InChIKeyPGPCNXNVLLYCGR-MOPGFXCFSA-N
XLogP2.34
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide?
The IUPAC name of (2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide (CID 11154219) is (2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide.
What is the SMILES notation for (2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide?
The canonical SMILES for (2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide is CCCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCC)CN(O)C=O.
What is the InChIKey of (2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide?
The InChIKey is PGPCNXNVLLYCGR-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H42N4O4/c1-3-5-7-11-15-23-21(28)19(13-9-10-14-22)24-20(27)18(12-8-6-4-2)16-25(29)17-26/h17-19,29H,3-16,22H2,1-2H3,(H,23,28)(H,24,27)/t18-,19+/m1/s1.
What are the key properties of (2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide?
(2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide has a molecular weight of 414.59 g/mol, XLogP of 2.34, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide is sourced from PubChem (CID 11154219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).